Biochar Spectral Database: $^{13}$ C NMR, $^{1}$ H NMR, IR, Raman, and XPS

Table of Contents

• Structure of Individual Molecules
• Theoretical Spectra of Individual Molecules
  • $^{13}$ C NMR
  • $^{1}$ H NMR
  • Raman Spectroscopy
  • Infrared Spectroscopy
  • X-ray Photoelectron Spectroscopy C 1s
  • X-ray Photoelectron Spectroscopy O 1s
• Experimental vs. Theoretical Spectra
  • $^{13}$ C NMR
  • $^{1}$ H NMR
  • 2D HSQC NMR
  • 2D HMBC NMR
  • Raman Spectroscopy
  • Infrared Spectroscopy
  • XPS-C 1s
  • XPS-O 1s
  • Total XPS C 1s
  • Total XPS O 1s
  • Total XPS N 1s

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Structure of Individual Molecules

Structure 1

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Structure 2

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Struture 3

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Structure 4

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Structure 5

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Structure 6

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Structure 7

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Structure 8

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Structure 9

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Structure 10

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Structure 11

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Structure 12

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Structure 13

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Structure 14

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Structure 15

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Structure 16

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Structure 17

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Structure 18

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Structure 19

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Structure 20

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Structure 21

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Structure 22

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Structure 23

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Structure 24

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Structure 25

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Structure 26

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Structure 27

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Structure 28

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Structure 29

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Structure 30

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Structure 31

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Structure 32

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Theoretical Spectra of Individual Molecules

$^{1}$$^{3}$ C NMR

$^{1}$ H NMR

Raman Spectroscopy

Infrared Spectroscopy

X-ray Photoelectron Spectroscopy C 1s

X-ray Photoelectron Spectroscopy O 1s

Experimental vs. Theoretical Spectra

$^{13}$ C NMR

Contribution of individual molecules

Overlap Percentage: 95%

Theoretical $^{1}$ H NMR

Theoretical 2D HSQC NMR

Theoretical 2D HMBC NMR

Raman

Contribution of individual molecules

Overlap Percentage: 77%

IR

Contribution of individual molecules

Overlap Percentage DFT: 78%

Overlap Percentage ReaxFF: 39%

XPS

C1s

Contribution of individual molecules

Total XPS C 1s

Overlap Percentage: 94%

O1s

Contribution of individual molecules

Total XPS O 1s

Overlap Percentage: 82%

Total XPS N 1s

Overlap Percentage: 92%